ChemSpider 2D Image | (5R,11aS)-2-Benzyl-5-(3-hydroxyphenyl)-5,6,11,11a-tetrahydro-1H-imidazo[1',5':1,6]pyrido[3,4-b]indole-1,3(2H)-dione | C26H21N3O3

(5R,11aS)-2-Benzyl-5-(3-hydroxyphenyl)-5,6,11,11a-tetrahydro-1H-imidazo[1',5':1,6]pyrido[3,4-b]indole-1,3(2H)-dione

  • Molecular FormulaC26H21N3O3
  • Average mass423.463 Da
  • Monoisotopic mass423.158295 Da
  • ChemSpider ID9728373

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(5R,11aS)-2-Benzyl-5-(3-hydroxyphenyl)-5,6,11,11a-tetrahydro-1H-imidazo[1',5':1,6]pyrido[3,4-b]indol-1,3(2H)-dion [German] [ACD/IUPAC Name]
(5R,11aS)-2-Benzyl-5-(3-hydroxyphenyl)-5,6,11,11a-tetrahydro-1H-imidazo[1',5':1,6]pyrido[3,4-b]indole-1,3(2H)-dione [ACD/IUPAC Name]
(5R,11aS)-2-Benzyl-5-(3-hydroxyphényl)-5,6,11,11a-tétrahydro-1H-imidazo[1',5':1,6]pyrido[3,4-b]indole-1,3(2H)-dione [French] [ACD/IUPAC Name]
1H-Imidazo[1',5':1,6]pyrido[3,4-b]indole-1,3(2H)-dione, 5,6,11,11a-tetrahydro-5-(3-hydroxyphenyl)-2-(phenylmethyl)-, (5R,11aS)- [ACD/Index Name]
(10R,15S)-13-benzyl-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
869304-55-2 [RN]
Eg5 Inhibitor V, trans-24
Eg5InhibitorV,trans-24
MFCD09264155
Trans - 24
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 665.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 101.4±3.0 kJ/mol
    Flash Point: 356.1±34.3 °C
    Index of Refraction: 1.783
    Molar Refractivity: 120.8±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.98
    ACD/LogD (pH 5.5): 3.50
    ACD/BCF (pH 5.5): 270.94
    ACD/KOC (pH 5.5): 1918.90
    ACD/LogD (pH 7.4): 3.50
    ACD/BCF (pH 7.4): 269.43
    ACD/KOC (pH 7.4): 1908.21
    Polar Surface Area: 77 Å2
    Polarizability: 47.9±0.5 10-24cm3
    Surface Tension: 84.9±5.0 dyne/cm
    Molar Volume: 287.1±5.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  690.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-017  (Modified Grain method)
    Subcooled liquid VP: 1.51E-014 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.869
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0022154 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.31E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.697E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -17.869  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.139
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8445
   Biowin2 (Non-Linear Model)     :   0.5696
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2669  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2128  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4853
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1622
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.01E-012 Pa (1.51E-014 mm Hg)
  Log Koa (Koawin est  ): 22.139
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E+006 
       Octanol/air (Koa) model:  3.38E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 306.1750 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.153 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.602E+006
      Log Koc:  6.820 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.590 (BCF = 388.6)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  3.31E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.64E+016  hours   (1.517E+015 days)
    Half-Life from Model Lake : 3.971E+017  hours   (1.655E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.13e-005       0.838        1000       
   Water     10.5            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  4.65            8.1e+003     0          
     Persistence Time: 1.93e+003 hr

    Click to predict properties on the Chemicalize site


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